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MMsINC code: MMs00881830

Type: Neutral
Formula: C₂₁H₃₀N₄O₃

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN1CCN(CC1)CCO)C

InChI:

InChI=1/C21H30N4O3/c1-22-7-6-18-17-4-2-3-5-19(17)25(20(18)21(22)28)15-16(27)14-24-10-8-23(9-11-24)12-13-26/h2-5,16,26-27H,6-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9685 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -1.48526	SlogP: 0.50657	Reactive groups: 0

Topological Properties
Globularity: 0.0597122	Sterimol/B1: 1.98002	Sterimol/B2: 3.34473	Sterimol/B3: 4.03766
Sterimol/B4: 10.5166	Sterimol/L: 17.7271

Surface and Volume Properties
Accessible surface: 664.659	Positive charged surface: 537.404	Negative charged surface: 121.703	Volume: 381.75
Hydrophobic surface: 566.011	Hydrophilic surface: 98.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00881831
CHEMDIV-ZINC02497780